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Investigation into Biological Environments through (Non)linear Optics: A Multiscale Study of Laurdan Derivatives
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0001-8541-1914
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0003-0185-5724
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0002-4527-2566
2016 (engelsk)Inngår i: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 12, nr 12, s. 6169-6181Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The fluorescent marker Laurdan and its new derivative, C-Laurdan, have been investigated by means of theoretical calculations in a DOPC lipid bilayer membrane at room temperature, and a comparison is made with results from fluorescence experiments. Experimentally, the latter probe is known to have a higher sensitivity to the membrane polarity at the lipid headgroup region and has higher water solubility. Results from Molecular Dynamics (MD) simulations show that C-Laurdan is oriented with the carboxyl group toward the head of the membrane, with an angle of 50 degrees between the molecular backbone and the normal to the bilayer, in contrast to the orientation of the Laurdan headgroup whose carbonyl group is oriented toward the polar regions of the membrane and which describes an angle of ca. 70-80 degrees with the membrane normal. This contrast in orientation reflects the differences in transition dipole moment between the two probes and, in turn, the optical properties. QM/MM results of the probes show little differences for one- (OPA) and two-photon absorption (TPA) spectra, while the second harmonic generation (SHG) beta component is twice as large in Laurdan with respect to C-Laurdan probe. The fluorescence anisotropy decay analysis of the first excited state confirms that Laurdan has more rotational freedom in the DOPC membrane, while C-Laurdan experiences a higher hindrance, making it a better probe for lipid membrane phase recognition.

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American Chemical Society (ACS), 2016. Vol. 12, nr 12, s. 6169-6181
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URN: urn:nbn:se:kth:diva-199503DOI: 10.1021/acs.jctc.6b00906ISI: 000389866500041Scopus ID: 2-s2.0-85006010884OAI: oai:DiVA.org:kth-199503DiVA, id: diva2:1066236
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QC 20170117

Tilgjengelig fra: 2017-01-17 Laget: 2017-01-09 Sist oppdatert: 2017-11-29bibliografisk kontrollert

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